5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one

C29H33NO4S — CID 19990606

IUPAC5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one
SMILESCCCCC1C(=O)N(CCCCc2ccccc2)C(c2cccc(Oc3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C29H33NO4S/c1-2-3-20-27-28(31)30(21-11-10-15-23-13-6-4-7-14-23)29(35(27,32)33)24-16-12-19-26(22-24)34-25-17-8-5-9-18-25/h4-9,12-14,16-19,22,27,29H,2-3,10-11,15,20-21H2,1H3
InChIKeyCBCWUXYFYYSGFB-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.32
Rot. Bonds11

About 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one

5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one (PubChem CID 19990606) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one
PubChem CID19990606
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Name5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one
SMILESCCCCC1C(=O)N(CCCCc2ccccc2)C(c2cccc(Oc3ccccc3)c2)S1(=O)=O
InChIInChI=1S/C29H33NO4S/c1-2-3-20-27-28(31)30(21-11-10-15-23-13-6-4-7-14-23)29(35(27,32)33)24-16-12-19-26(22-24)34-25-17-8-5-9-18-25/h4-9,12-14,16-19,22,27,29H,2-3,10-11,15,20-21H2,1H3
InChIKeyCBCWUXYFYYSGFB-UHFFFAOYSA-N
XLogP6.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-propoxybenzamide
CID 3639548
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methoxy-N-(4-propoxybenzyl)benzamide
CID 4428562
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methoxy-N-(3-methoxybenzyl)benzamide
CID 16437321
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-ethoxy-N-(4-fluorobenzyl)benzamide
CID 663470
N-benzyl-3-butoxy-N-(1,1-dioxidotetrahydrothiophen-3-yl)benzamide
CID 3289890
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-ethoxy-N-(4-ethylbenzyl)benzamide
CID 3811221
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-ethoxy-N-[4-(propan-2-yl)benzyl]benzamide
CID 3829465
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-(3-methoxybenzyl)benzamide
CID 16437451
4-{4-[5-Butyl-4-oxo-2-(3-phenoxy-phenyl)-thiazolidin-3-yl]-butyl}-benzoic acid ethyl ester
CID 44375691
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-ethoxy-N-(3-fluorobenzyl)benzamide
CID 16438137
4-{4-[5-Butyl-4-oxo-2-(3-phenoxy-phenyl)-thiazolidin-3-yl]-butyl}-benzoic acid methyl ester
CID 10414246
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-ethoxybenzamide
CID 3792907

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one?
The IUPAC name of 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one (CID 19990606) is 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one is CCCCC1C(=O)N(CCCCc2ccccc2)C(c2cccc(Oc3ccccc3)c2)S1(=O)=O.
What is the InChIKey of 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one?
The InChIKey is CBCWUXYFYYSGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-2-3-20-27-28(31)30(21-11-10-15-23-13-6-4-7-14-23)29(35(27,32)33)24-16-12-19-26(22-24)34-25-17-8-5-9-18-25/h4-9,12-14,16-19,22,27,29H,2-3,10-11,15,20-21H2,1H3.
What are the key properties of 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one?
5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one has a molecular weight of 491.65 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,1-dioxo-2-(3-phenoxyphenyl)-3-(4-phenylbutyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 19990606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).